[5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(3-methylbutoxy)phenyl]phosphonic acid

C39H39F2N3O7P2 — CID 10212572

IUPAC[5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(3-methylbutoxy)phenyl]phosphonic acid
SMILESCC(C)CCOc1ccc(-c2ccc(CC(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)cc1P(=O)(O)O
InChIInChI=1S/C39H39F2N3O7P2/c1-27(2)22-23-51-36-21-18-31(24-37(36)52(45,46)47)30-16-12-28(13-17-30)25-38(32-8-4-3-5-9-32,44-35-11-7-6-10-34(35)42-43-44)26-29-14-19-33(20-15-29)39(40,41)53(48,49)50/h3-21,24,27H,22-23,25-26H2,1-2H3,(H2,45,46,47)(H2,48,49,50)
InChIKeyIKMFYRRINXPKDQ-UHFFFAOYSA-N
MW761.70 g/mol
LogP7.78
Rot. Bonds14

About [5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(3-methylbutoxy)phenyl]phosphonic acid

[5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(3-methylbutoxy)phenyl]phosphonic acid (PubChem CID 10212572) has the molecular formula C39H39F2N3O7P2 and a molecular weight of 761.70 g/mol. Its IUPAC name is [5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(3-methylbutoxy)phenyl]phosphonic acid.

Molecular Properties

Compound Name[5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(3-methylbutoxy)phenyl]phosphonic acid
PubChem CID10212572
Molecular FormulaC39H39F2N3O7P2
Molecular Weight761.70 g/mol
Exact Mass761.22
IUPAC Name[5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(3-methylbutoxy)phenyl]phosphonic acid
SMILESCC(C)CCOc1ccc(-c2ccc(CC(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)cc1P(=O)(O)O
InChIInChI=1S/C39H39F2N3O7P2/c1-27(2)22-23-51-36-21-18-31(24-37(36)52(45,46)47)30-16-12-28(13-17-30)25-38(32-8-4-3-5-9-32,44-35-11-7-6-10-34(35)42-43-44)26-29-14-19-33(20-15-29)39(40,41)53(48,49)50/h3-21,24,27H,22-23,25-26H2,1-2H3,(H2,45,46,47)(H2,48,49,50)
InChIKeyIKMFYRRINXPKDQ-UHFFFAOYSA-N
XLogP7.78
TPSA155.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.70
LogP ≤ 57.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(3-methylbutoxy)phenyl]phosphonic acid?
The IUPAC name of [5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(3-methylbutoxy)phenyl]phosphonic acid (CID 10212572) is [5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(3-methylbutoxy)phenyl]phosphonic acid.
What is the SMILES notation for [5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(3-methylbutoxy)phenyl]phosphonic acid?
The canonical SMILES for [5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(3-methylbutoxy)phenyl]phosphonic acid is CC(C)CCOc1ccc(-c2ccc(CC(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)cc1P(=O)(O)O.
What is the InChIKey of [5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(3-methylbutoxy)phenyl]phosphonic acid?
The InChIKey is IKMFYRRINXPKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F2N3O7P2/c1-27(2)22-23-51-36-21-18-31(24-37(36)52(45,46)47)30-16-12-28(13-17-30)25-38(32-8-4-3-5-9-32,44-35-11-7-6-10-34(35)42-43-44)26-29-14-19-33(20-15-29)39(40,41)53(48,49)50/h3-21,24,27H,22-23,25-26H2,1-2H3,(H2,45,46,47)(H2,48,49,50).
What are the key properties of [5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(3-methylbutoxy)phenyl]phosphonic acid?
[5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(3-methylbutoxy)phenyl]phosphonic acid has a molecular weight of 761.70 g/mol, XLogP of 7.78, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(3-methylbutoxy)phenyl]phosphonic acid is sourced from PubChem (CID 10212572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).